7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

C10H4ClN5O5 — CID 10781219

IUPAC7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3n2n1
InChIInChI=1S/C10H4ClN5O5/c11-3-1-4-6(2-5(3)16(20)21)15-8(9(17)12-4)13-7(14-15)10(18)19/h1-2H,(H,12,17)(H,18,19)
InChIKeyABINBWFVNGKXMJ-UHFFFAOYSA-N
MW309.63 g/mol
LogP0.83
Rot. Bonds2

About 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 10781219) has the molecular formula C10H4ClN5O5 and a molecular weight of 309.63 g/mol. Its IUPAC name is 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID10781219
Molecular FormulaC10H4ClN5O5
Molecular Weight309.63 g/mol
Exact Mass308.99
IUPAC Name7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3n2n1
InChIInChI=1S/C10H4ClN5O5/c11-3-1-4-6(2-5(3)16(20)21)15-8(9(17)12-4)13-7(14-15)10(18)19/h1-2H,(H,12,17)(H,18,19)
InChIKeyABINBWFVNGKXMJ-UHFFFAOYSA-N
XLogP0.83
TPSA143.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.63
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tqx-173
CID 9840540
7,8-Dichloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10357363
7,9-Dichloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10566031
7-Chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10635371
7-Nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10754847
8-Amino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11150446
7-chloro-4-oxo-9-(1,2,4-triazol-4-yl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 25022523
9-amino-7-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 25022525
8-Chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10825548
8-Acetylamino-7-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11484359
8-Chloro-6-nitro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10638653
7-Chloro-2-hydroxymethyl-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one
CID 10658362

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 10781219) is 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is O=C(O)c1nc2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3n2n1.
What is the InChIKey of 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is ABINBWFVNGKXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClN5O5/c11-3-1-4-6(2-5(3)16(20)21)15-8(9(17)12-4)13-7(14-15)10(18)19/h1-2H,(H,12,17)(H,18,19).
What are the key properties of 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 309.63 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-nitro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 10781219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).